ContaminantDB: 2,4,6-Trimethoxybenzophenone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:06:40 UTC

Update Date

2016-11-09 01:18:34 UTC

Accession Number

CHEM027949

Identification

Common Name

2,4,6-Trimethoxybenzophenone

Class

Small Molecule

Description

2,4,6-Trimethoxybenzophenone is found in garden tomato. 2,4,6-Trimethoxybenzophenone is isolated from Cascara sagrada.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Methylhydrocotoin	HMDB
Phenyl(2,4,6-trimethoxyphenyl)-methanone	HMDB
Phenyl(2,4,6-trimethoxyphenyl)methanone	HMDB

Chemical Formula

C₁₆H₁₆O₄

Average Molecular Mass

272.296 g/mol

Monoisotopic Mass

272.105 g/mol

CAS Registry Number

3770-80-7

IUPAC Name

phenyl(2,4,6-trimethoxyphenyl)methanone

Traditional Name

phenyl(2,4,6-trimethoxyphenyl)methanone

SMILES

COC1=CC(OC)=C(C(=O)C2=CC=CC=C2)C(OC)=C1

InChI Identifier

InChI=1S/C16H16O4/c1-18-12-9-13(19-2)15(14(10-12)20-3)16(17)11-7-5-4-6-8-11/h4-10H,1-3H3

InChI Key

KFZFLPQFBYUOHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diphenylmethane
Phenoxy compound
Anisole
Methoxybenzene
Aryl ketone
Phenol ether
Benzoyl
Alkyl aryl ether
Ketone
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	3.05	ALOGPS
logP	2.96	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.02 m³·mol⁻¹	ChemAxon
Polarizability	28.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0950000000-d874063e0e7d16f8228c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0190000000-aba62d331043abd3e7d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-0690000000-2a7e3c2a46aa0d81f7f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2910000000-ebbe472f2d5d55b83b4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0190000000-db79793147145a6fe80b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0930000000-f695a3efa770038b5fd7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02ti-1910000000-ad1fc6420fdc9c1ee4d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-fa0ebf6f807322562116	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0190000000-c0c66a09c79ce47f4a86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03g3-3690000000-1df78b339016d24be8e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-be7a06d3a99be6265fa3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aba-0930000000-5df546710d77741c2ac8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9810000000-9f5d285d97f9bbe7d228	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0033800

FooDB ID

FDB011963

Phenol Explorer ID

Not Available

KNApSAcK ID

C00058102

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

69800

ChEBI ID

Not Available

PubChem Compound ID

77387

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

2,4,6-Trimethoxybenzophenone (CHEM027949)

Structure for CHEM027949: 2,4,6-Trimethoxybenzophenone